![Pregnan-20-one, 3,21-bis[(trimethylsilyl)oxy]-, O-methyloxime, (3«alpha»,5«alpha»)-](/cid/76-428-3/Pregnan-20-one-3-21-bis-trimethylsilyl-oxy-O-methyloxime-3-alpha-5-alpha.png "Pregnan-20-one, 3,21-bis[(trimethylsilyl)oxy]-, O-methyloxime, (3«alpha»,5«alpha»)-")
- InChI
- InChI=1S/C28H53NO3Si2/c1-27-16-14-21(32-34(7,8)9)18-20(27)10-11-22-23-12-13-25(28(23,2)17-15-24(22)27)26(29-30-3)19-31-33(4,5)6/h20-25H,10-19H2,1-9H3/t20-,21+,22-,23-,24-,25+,27-,28-/m1/s1
- InChI Key
- XPDALQOLOZEWHW-WOZRRZFNSA-N
- Formula
- C28H53NO3Si2
- SMILES
-
CON=C(CO[Si](C)(C)C)C1CCC2C3CC
C4CC(O[Si](C)(C)C)CCC4(C)C3CCC 12C - Molecular Weight1
- 507.90
- CAS
- 57305-33-6
- Other Names
-
- 3«alpha»,5«alpha»-Tetrahydrodeoxycorticosterone, MO-TMS
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7368 | Relay (... Calculated Property | |
| ΔfG° | 122.90 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -804.70 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 110.27 | kJ/mol | Relay (... Calculated Property |
| IE | 8.49 | eV | Relay (... Calculated Property |
| log10WS | -5.98 | Relay (... Calculated Property | |
| logPoct/wat | 7.719 | Crippen Calculated Property | |
| Pc | -101.46 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2929.00; 2929.00] |
|
|
| Inp | 2929.00 | NIST | |
| Inp | 2929.00 | NIST | |
| Tboil | 700.13 | K | Relay (... Calculated Property |
| Tc | 965.02 | K | Relay (... Calculated Property |
| Tfus | 383.80 | K | Relay (... Calculated Property |
| Vc | 1.611 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- NIST Webbook
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